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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:21:45 UTC
Update Date2025-03-21 18:37:13 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00114593
Frequency23.0
Structure
Chemical FormulaC8HCl2FN2O
Molecular Mass229.945
SMILESN#Cc1c(O)c(Cl)c(F)c(C#N)c1Cl
InChI KeyIXTYOCXVRRZVDT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass halobenzenes
Direct Parent dichlorobenzenes
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • aryl chlorides
  • aryl fluorides
  • benzonitriles
  • fluorobenzenes
  • halophenols
  • hydrocarbon derivatives
  • m-chlorophenols
  • m-fluorophenols
  • nitriles
  • o-chlorophenols
  • organochlorides
  • organofluorides
  • organonitrogen compounds
  • organooxygen compounds
  • organopnictogen compounds
    • Substituents
  • aryl fluoride
  • nitrile
  • organochloride
  • organohalogen compound
  • fluorobenzene
  • organonitrogen compound
  • organopnictogen compound
  • carbonitrile
  • aryl chloride
  • 2-chlorophenol
  • 3-halophenol
  • 3-chlorophenol
  • 1,4-dichlorobenzene
  • organofluoride
  • 3-fluorophenol
  • benzonitrile
  • aryl halide
  • aromatic homomonocyclic compound
  • 2-halophenol
  • organic oxygen compound
  • phenol
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound